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{
"id": "mp-1860697",
"created_at": "2022-09-04T14:39:07.968223Z",
"structure_string": "Zn2 Cu2 F8\n1.0\n4.700143 -0.006861 -2.183970\n-0.997630 4.563348 -2.156819\n0.015886 0.056277 6.240291\nZn Cu F\n2 2 8\ndirect\n0.255233 0.250461 0.501333 Zn\n0.752562 0.747382 0.500230 Zn\n0.997597 0.501955 0.999197 Cu\n0.498365 0.998761 0.001163 Cu\n0.949633 0.443061 0.266442 F\n0.680784 0.175618 0.729670 F\n0.048182 0.558900 0.732202 F\n0.181270 0.057425 0.734285 F\n0.322013 0.818355 0.268627 F\n0.453011 0.320910 0.273059 F\n0.820788 0.945467 0.269538 F\n0.548770 0.675513 0.734436 F\n",
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{
"id": "mp-758463",
"created_at": "2022-09-04T14:39:08.789441Z",
"structure_string": "Li1 Ni1 Sn1 O4\n1.0\n-5.186732 -0.052995 -0.032889\n0.000091 -1.610383 2.584269\n-1.643951 4.300877 2.680259\nLi Ni Sn O\n1 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Sn\n0.699117 0.000002 0.797934 O\n0.728515 0.500013 0.267919 O\n0.271485 0.499987 0.732081 O\n0.300883 0.999998 0.202066 O\n",
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"elements": [
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],
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"volume": 80.34798441452062,
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"formula_full": "Li1 Ni1 Sn1 O4",
"formula_reduced": "LiNiSnO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:29.676000Z",
"spacegroup": 10
},
{
"id": "mp-1207649",
"created_at": "2022-09-04T14:39:07.426451Z",
"structure_string": "Y3 Fe9 B12 O36\n1.0\n4.808135 -8.327935 0.000000\n4.808135 8.327935 0.000000\n0.000000 0.000000 7.657403\nY Fe B O\n3 9 12 36\ndirect\n0.664353 0.000000 0.333333 Y\n0.000000 0.664353 0.666667 Y\n0.335647 0.335647 0.000000 Y\n0.115444 0.000000 0.333333 Fe\n0.000000 0.115444 0.666667 Fe\n0.884556 0.884556 0.000000 Fe\n0.548606 0.211737 0.654953 Fe\n0.788263 0.336868 0.988286 Fe\n0.211737 0.548606 0.345047 Fe\n0.663132 0.451394 0.321619 Fe\n0.336868 0.788263 0.011714 Fe\n0.451394 0.663132 0.678381 Fe\n0.221527 0.000000 0.833333 B\n0.000000 0.221527 0.166667 B\n0.778473 0.778473 0.500000 B\n0.667647 0.000000 0.833333 B\n0.000000 0.667647 0.166667 B\n0.332353 0.332353 0.500000 B\n0.126077 0.448698 0.849561 B\n0.551302 0.677379 0.182894 B\n0.448698 0.126077 0.150439 B\n0.322621 0.873923 0.516228 B\n0.677379 0.551302 0.817106 B\n0.873923 0.322621 0.483772 B\n0.361103 0.146903 0.813764 O\n0.853097 0.214200 0.147098 O\n0.146903 0.361103 0.186236 O\n0.785800 0.638897 0.480431 O\n0.214200 0.853097 0.852902 O\n0.638897 0.785800 0.519569 O\n0.277750 0.580785 0.875302 O\n0.419215 0.696965 0.208636 O\n0.580785 0.277750 0.124698 O\n0.303035 0.722250 0.541969 O\n0.696965 0.419215 0.791364 O\n0.722250 0.303035 0.458031 O\n0.473668 0.006530 0.519408 O\n0.993470 0.467137 0.852741 O\n0.006530 0.473668 0.480592 O\n0.532863 0.526332 0.186075 O\n0.467137 0.993470 0.147259 O\n0.526332 0.532863 0.813925 O\n0.077777 0.000000 0.833333 O\n0.000000 0.077777 0.166667 O\n0.922223 0.922223 0.500000 O\n0.123445 0.305324 0.822865 O\n0.694676 0.818121 0.156198 O\n0.305324 0.123445 0.177135 O\n0.181879 0.876555 0.489531 O\n0.818121 0.694676 0.843802 O\n0.876555 0.181879 0.510469 O\n0.329872 0.474705 0.509450 O\n0.525295 0.855168 0.842783 O\n0.474705 0.329872 0.490550 O\n0.144832 0.670128 0.176117 O\n0.855168 0.525295 0.157217 O\n0.670128 0.144832 0.823883 O\n0.811449 0.000000 0.833333 O\n0.000000 0.811449 0.166667 O\n0.188551 0.188551 0.500000 O\n",
"nsites": 60,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-O-Y",
"density": 3.9941589119123435,
"density_atomic": 0.09784210119641155,
"volume": 613.2329464138752,
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"formula_full": "Y3 Fe9 B12 O36",
"formula_reduced": "YFe3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -508.38273655,
"energy_per_atom": -8.473045609166666,
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"updated_at": "2021-11-28T01:34:24.203000Z",
"spacegroup": 152
},
{
"id": "mp-1045799",
"created_at": "2022-09-04T14:39:06.447591Z",
"structure_string": "Co2 P8 O24\n1.0\n3.962712 6.401850 0.000000\n-3.962712 6.401850 0.000000\n0.000000 4.578715 8.992891\nCo P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.755273 0.262677 0.484983 P\n0.737323 0.244727 0.015017 P\n0.689324 0.665785 0.812072 P\n0.262677 0.755273 0.984983 P\n0.244727 0.737323 0.515017 P\n0.334215 0.310676 0.687928 P\n0.665785 0.689324 0.312072 P\n0.310676 0.334215 0.187928 P\n0.678610 0.455220 0.348249 O\n0.203759 0.338515 0.345979 O\n0.796241 0.661485 0.654021 O\n0.816525 0.334260 0.575596 O\n0.334260 0.816525 0.075596 O\n0.455220 0.678610 0.848249 O\n0.312174 0.165072 0.141549 O\n0.208345 0.550454 0.078472 O\n0.550454 0.208345 0.578472 O\n0.085435 0.906504 0.915288 O\n0.321390 0.544780 0.651751 O\n0.338515 0.203759 0.845979 O\n0.834928 0.687826 0.358451 O\n0.093496 0.914565 0.584712 O\n0.906504 0.085435 0.415288 O\n0.665740 0.183475 0.924404 O\n0.661485 0.796241 0.154021 O\n0.183475 0.665740 0.424404 O\n0.914565 0.093496 0.084712 O\n0.449546 0.791655 0.421528 O\n0.791655 0.449546 0.921528 O\n0.687826 0.834928 0.858451 O\n0.544780 0.321390 0.151751 O\n0.165072 0.312174 0.641549 O\n",
"nsites": 34,
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"elements": [
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"P",
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],
"chemical_system": "Co-O-P",
"density": 2.728197010233478,
"density_atomic": 0.07451635237548627,
"volume": 456.275688706215,
"volume_molar": 8.081636537514026,
"formula_full": "Co2 P8 O24",
"formula_reduced": "Co(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -251.80115896,
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"updated_at": "2021-11-28T01:34:35.443000Z",
"spacegroup": 15
},
{
"id": "mp-1183809",
"created_at": "2022-09-04T14:39:07.724155Z",
"structure_string": "Ce2 Hg1 Pb1\n1.0\n0.000000 3.919307 3.919307\n3.919307 0.000000 3.919307\n3.919307 3.919307 0.000000\nCe Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 9.48841295084453,
"density_atomic": 0.03322019260938707,
"volume": 120.40869380359085,
"volume_molar": 18.1279525703241,
"formula_full": "Ce2 Hg1 Pb1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:30.412000Z",
"spacegroup": 225
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{
"id": "mp-1219128",
"created_at": "2022-09-04T14:39:07.429379Z",
"structure_string": "Sr4 Ca4 Nd2 Mn10 O30\n1.0\n5.489681 0.000000 0.000000\n-2.365570 9.072261 0.000000\n-2.630757 -2.296344 11.494542\nSr Ca Nd Mn O\n4 4 2 10 30\ndirect\n0.149198 0.350181 0.950341 Sr\n0.547260 0.948064 0.149416 Sr\n0.948790 0.551646 0.348653 Sr\n0.352406 0.150084 0.553052 Sr\n0.451122 0.047537 0.848415 Ca\n0.846100 0.651741 0.046835 Ca\n0.651645 0.847872 0.447211 Ca\n0.053215 0.451101 0.653506 Ca\n0.753143 0.749984 0.748331 Nd\n0.248665 0.249934 0.251480 Nd\n0.500636 0.500390 0.501050 Mn\n0.700536 0.300612 0.098226 Mn\n0.098533 0.898182 0.300410 Mn\n0.901919 0.101332 0.700110 Mn\n0.299590 0.699758 0.900039 Mn\n0.599819 0.398406 0.800124 Mn\n0.799642 0.198964 0.401868 Mn\n0.200235 0.800640 0.599685 Mn\n0.999142 0.999438 0.998431 Mn\n0.400756 0.602137 0.200067 Mn\n0.157479 0.348611 0.445343 O\n0.341153 0.152735 0.053431 O\n0.742982 0.752186 0.252648 O\n0.549147 0.941733 0.657320 O\n0.954688 0.555046 0.846223 O\n0.250758 0.253989 0.752049 O\n0.452062 0.055363 0.348663 O\n0.844594 0.653956 0.554475 O\n0.652465 0.848403 0.940353 O\n0.051623 0.439416 0.152410 O\n0.430937 0.582980 0.361674 O\n0.638706 0.388966 0.962594 O\n0.031155 0.984967 0.160768 O\n0.834567 0.187462 0.562315 O\n0.215519 0.783409 0.760989 O\n0.992340 0.017782 0.839700 O\n0.199751 0.826171 0.443484 O\n0.598004 0.428808 0.642954 O\n0.394306 0.626987 0.041331 O\n0.787301 0.224552 0.241677 O\n0.743779 0.232750 0.778368 O\n0.953650 0.038388 0.378800 O\n0.353703 0.635507 0.583925 O\n0.147379 0.834372 0.977316 O\n0.545417 0.434208 0.177306 O\n0.022175 0.952047 0.617406 O\n0.216576 0.749760 0.216093 O\n0.632502 0.356905 0.418719 O\n0.443817 0.563657 0.817446 O\n0.819112 0.150882 0.016973 O\n",
"nsites": 50,
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"Nd",
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],
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"density": 5.30423343204501,
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"volume": 572.4720874022995,
"volume_molar": 6.895014983015341,
"formula_full": "Sr4 Ca4 Nd2 Mn10 O30",
"formula_reduced": "Sr2Ca2NdMn5O15",
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"updated_at": "2021-11-28T01:34:27.737000Z",
"spacegroup": 1
},
{
"id": "mp-1224972",
"created_at": "2022-09-04T14:39:07.431725Z",
"structure_string": "Fe1 Co1 As4\n1.0\n2.969687 0.000000 0.000000\n0.000000 5.220714 0.000000\n0.000000 0.006590 5.942026\nFe Co As\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.500000 0.317138 0.137299 As\n0.500000 0.682862 0.862701 As\n0.000000 0.818011 0.360907 As\n0.000000 0.181989 0.639093 As\n",
"nsites": 6,
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"formula_full": "Fe1 Co1 As4",
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"formula_anonymous": "ABC4",
"energy": -35.91882382,
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"updated_at": "2021-11-28T01:34:29.873000Z",
"spacegroup": 10
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.95186164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.880000Z",
"spacegroup": 8
}
]
}